N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide

C18H18FN3O3S2 — CID 24564334

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCCc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H18FN3O3S2/c1-2-12-3-8-15-16(11-12)26-18(21-15)22-17(23)9-10-20-27(24,25)14-6-4-13(19)5-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,21,22,23)
InChIKeyPSEWXHWQHPZULZ-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.30
Rot. Bonds7

About N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide (PubChem CID 24564334) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
PubChem CID24564334
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCCc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H18FN3O3S2/c1-2-12-3-8-15-16(11-12)26-18(21-15)22-17(23)9-10-20-27(24,25)14-6-4-13(19)5-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,21,22,23)
InChIKeyPSEWXHWQHPZULZ-UHFFFAOYSA-N
XLogP3.30
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 42185868
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
3-[(4-fluorophenyl)sulfonylamino]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 17192257
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
2-[2-[(4-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16820720
N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 4782747
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide (CID 24564334) is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide is CCc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is PSEWXHWQHPZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-2-12-3-8-15-16(11-12)26-18(21-15)22-17(23)9-10-20-27(24,25)14-6-4-13(19)5-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,21,22,23).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 407.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24564334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).